[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine

C22H27N2O4S+ — CID 22663922

IUPAC[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(OCc3cccc(OC)c3)cc2)C=C(CN)C=CC1
InChIInChI=1S/C22H27N2O4S/c1-3-29(25,26)24(13-5-7-19(15-23)16-24)20-9-11-21(12-10-20)28-17-18-6-4-8-22(14-18)27-2/h4-12,14,16H,3,13,15,17,23H2,1-2H3/q+1
InChIKeyXOIFMZDQEONOOH-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.34
Rot. Bonds8

About [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine

[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663922) has the molecular formula C22H27N2O4S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663922
Molecular FormulaC22H27N2O4S+
Molecular Weight415.54 g/mol
Exact Mass415.17
IUPAC Name[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(OCc3cccc(OC)c3)cc2)C=C(CN)C=CC1
InChIInChI=1S/C22H27N2O4S/c1-3-29(25,26)24(13-5-7-19(15-23)16-24)20-9-11-21(12-10-20)28-17-18-6-4-8-22(14-18)27-2/h4-12,14,16H,3,13,15,17,23H2,1-2H3/q+1
InChIKeyXOIFMZDQEONOOH-UHFFFAOYSA-N
XLogP3.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663903
4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663533
[5-[(3-methoxyphenyl)methoxy]-2-pyridinyl]methanamine
CID 79775923
N-[4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylbenzenesulfonamide
CID 2489691
4-[(3-methoxyphenyl)methoxy]benzene-1,2-diamine
CID 69307184
4-[(3-methoxyphenyl)methoxy]-N-methylaniline
CID 39205064
[3-[(3-methoxyphenyl)methoxy]pyridazin-4-yl]methanamine
CID 80508057
1-ethenyl-4-[(3-methoxyphenyl)methoxy]benzene
CID 142732471
[2-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 19627406
2-[4-[(3-methoxyphenyl)methoxy]phenyl]-1,3-dithiolane
CID 19989635
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 60879812

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663922) is [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2ccc(OCc3cccc(OC)c3)cc2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is XOIFMZDQEONOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O4S/c1-3-29(25,26)24(13-5-7-19(15-23)16-24)20-9-11-21(12-10-20)28-17-18-6-4-8-22(14-18)27-2/h4-12,14,16H,3,13,15,17,23H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 415.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).